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OTAVA-ZINC01987036

 MMsINC code: MMs02578116
Type: Neutral
Formula: C19H19N5O3S
SMILES:   S(CC)c1n[nH]c(NC(=O)C(N2C(=O)c3c(cccc3)C2=O)C(C)C)c1C#N
InChI:   InChI=1/C19H19N5O3S/c1-4-28-17-13(9-20)15(22-23-17)21-16(25)14(10(2)3)24-18(26)11-7-5-6-8-12(11)19(24)27/h5-8,10,14H,4H2,1-3H3,(H2,21,22,23,25)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=66.2399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.459 g/mol  logS: -5.42001  SlogP: 2.65268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057603  Sterimol/B1: 3.46685  Sterimol/B2: 3.68944  Sterimol/B3: 4.27557
  Sterimol/B4: 7.32645  Sterimol/L: 18.4857 
 
 Surface and Volume Properties
  Accessible surface: 663.714  Positive charged surface: 366.732  Negative charged surface: 296.982  Volume: 358.75
  Hydrophobic surface: 378.785  Hydrophilic surface: 284.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.