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ANALYTICONDISCOVERY-ZINC03839430

 MMsINC code: MMs00026582
Type: Neutral
Formula: C19H24N4O4S2
SMILES:   s1cccc1CC(=O)NC1CC2N(C1)C(=O)C1N(CCC1NC2=O)C(=O)CSC
InChI:   InChI=1/C19H24N4O4S2/c1-28-10-16(25)22-5-4-13-17(22)19(27)23-9-11(7-14(23)18(26)21-13)20-15(24)8-12-3-2-6-29-12/h2-3,6,11,13-14,17H,4-5,7-10H2,1H3,(H,20,24)(H,21,26)/t11-,13-,14+,17-/m0/s1

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Potential Energy
Epot(MMFF94)=181.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.557 g/mol  logS: -3.54682  SlogP: -0.16143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419995  Sterimol/B1: 2.50783  Sterimol/B2: 3.18286  Sterimol/B3: 3.75335
  Sterimol/B4: 10.9966  Sterimol/L: 18.5701 
 
 Surface and Volume Properties
  Accessible surface: 694.476  Positive charged surface: 438.379  Negative charged surface: 256.097  Volume: 384.875
  Hydrophobic surface: 519.28  Hydrophilic surface: 175.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.