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ENAMINE-ZINC04829781

 MMsINC code: MMs01554758
Type: Neutral
Formula: C20H21N5O3S
SMILES:   s1cccc1Cn1c(C)c(cc1C)C(=O)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C20H21N5O3S/c1-12-8-15(13(2)25(12)9-14-6-5-7-29-14)16(26)10-24-11-21-18-17(24)19(27)23(4)20(28)22(18)3/h5-8,11H,9-10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.486 g/mol  logS: -3.32616  SlogP: 3.46874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100453  Sterimol/B1: 2.15605  Sterimol/B2: 3.06106  Sterimol/B3: 6.40701
  Sterimol/B4: 7.44783  Sterimol/L: 17.293 
 
 Surface and Volume Properties
  Accessible surface: 657.388  Positive charged surface: 436.152  Negative charged surface: 221.236  Volume: 375
  Hydrophobic surface: 533.738  Hydrophilic surface: 123.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01554759
ENAMINE-ZINC04829781