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PUBCHEM-ZINC00948340

 MMsINC code: MMs02744080
Type: Neutral
Formula: C23H21N5O3S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)\C(=C/c2ccc(cc2)C(C)C)\C#N)c
c1
InChI:   InChI=1/C23H21N5O3S/c1-16(2)18-6-4-17(5-7-18)14-19(15-24)22(29)27-20-8-10-21(11-9-20)32(30,31)28-23-25-12-3-13-26-23/h3-14,16H,1-2H3,(H,27,29)(H,25,26,28)/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.519 g/mol  logS: -6.91845  SlogP: 3.94648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463357  Sterimol/B1: 2.48509  Sterimol/B2: 3.04855  Sterimol/B3: 3.84504
  Sterimol/B4: 10.6344  Sterimol/L: 18.9459 
 
 Surface and Volume Properties
  Accessible surface: 716.648  Positive charged surface: 433.357  Negative charged surface: 283.291  Volume: 407.75
  Hydrophobic surface: 473.43  Hydrophilic surface: 243.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.