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NCID-ZINC05808725

 MMsINC code: MMs02498750
Type: Neutral
Formula: C15H21N7O3S2
SMILES:   s1cc(nc1NC(=O)c1nc(sc1)NC(=O)CCCN)C(=O)NCCCN
InChI:   InChI=1/C15H21N7O3S2/c16-4-1-3-11(23)21-14-20-10(8-26-14)13(25)22-15-19-9(7-27-15)12(24)18-6-2-5-17/h7-8H,1-6,16-17H2,(H,18,24)(H,19,22,25)(H,20,21,23)

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Potential Energy
Epot(MMFF94)=28.7675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.511 g/mol  logS: -2.61985  SlogP: 0.6079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00614065  Sterimol/B1: 2.38128  Sterimol/B2: 2.50671  Sterimol/B3: 2.68055
  Sterimol/B4: 10.156  Sterimol/L: 21.36 
 
 Surface and Volume Properties
  Accessible surface: 718.395  Positive charged surface: 486.128  Negative charged surface: 232.267  Volume: 358.5
  Hydrophobic surface: 396.33  Hydrophilic surface: 322.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs02498751
NCID-ZINC05808725