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IFLAB-ZINC02712462

 MMsINC code: MMs01999423
Type: Neutral
Formula: C18H17N5O3S2
SMILES:   s1cccc1C(=O)NC=1C(=O)NC(SCC(=O)NCc2ccccc2)=NC=1N
InChI:   InChI=1/C18H17N5O3S2/c19-15-14(21-16(25)12-7-4-8-27-12)17(26)23-18(22-15)28-10-13(24)20-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,20,24)(H,21,25)(H3,19,22,23,26)

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Potential Energy
Epot(MMFF94)=55.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.498 g/mol  logS: -5.51372  SlogP: 1.4075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288154  Sterimol/B1: 2.35033  Sterimol/B2: 3.60056  Sterimol/B3: 3.6611
  Sterimol/B4: 7.1437  Sterimol/L: 21.4668 
 
 Surface and Volume Properties
  Accessible surface: 693.367  Positive charged surface: 373.503  Negative charged surface: 319.864  Volume: 361.25
  Hydrophobic surface: 424.945  Hydrophilic surface: 268.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.