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ANALYTICONDISCOVERY-ZINC04221708

 MMsINC code: MMs00030071
Type: Neutral
Formula: C21H29N7O4S2
SMILES:   s1cc(nc1C)C(=O)N1CCC(NC(=O)c2snnc2C)CC1C(=O)NC(CC(C)C)C(=O)N
InChI:   InChI=1/C21H29N7O4S2/c1-10(2)7-14(18(22)29)25-19(30)16-8-13(24-20(31)17-11(3)26-27-34-17)5-6-28(16)21(32)15-9-33-12(4)23-15/h9-10,13-14,16H,5-8H2,1-4H3,(H2,22,29)(H,24,31)(H,25,30)/t13-,14+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=159.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.64 g/mol  logS: -4.10384  SlogP: 1.03084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959386  Sterimol/B1: 2.28443  Sterimol/B2: 3.93762  Sterimol/B3: 4.89265
  Sterimol/B4: 12.854  Sterimol/L: 15.8472 
 
 Surface and Volume Properties
  Accessible surface: 772.449  Positive charged surface: 489.965  Negative charged surface: 282.483  Volume: 446.625
  Hydrophobic surface: 537.336  Hydrophilic surface: 235.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.