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ENAMINE-ZINC02292628

 MMsINC code: MMs01249500
Type: Neutral
Formula: C18H20N5O3S+
SMILES:   S(=O)(=O)(NC(=[NH2+])Nc1nc(c2c(n1)cc(OC)cc2)C)c1ccc(cc1)C
InChI:   InChI=1/C18H19N5O3S/c1-11-4-7-14(8-5-11)27(24,25)23-17(19)22-18-20-12(2)15-9-6-13(26-3)10-16(15)21-18/h4-10H,1-3H3,(H3,19,20,21,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-79.0741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.456 g/mol  logS: -5.84048  SlogP: 0.76074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179292  Sterimol/B1: 2.35758  Sterimol/B2: 3.6492  Sterimol/B3: 7.39296
  Sterimol/B4: 7.53635  Sterimol/L: 15.6178 
 
 Surface and Volume Properties
  Accessible surface: 632.811  Positive charged surface: 396.462  Negative charged surface: 230.782  Volume: 349.125
  Hydrophobic surface: 460.105  Hydrophilic surface: 172.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 3
  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


MMs01249501
ENAMINE-ZINC02292628