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NCID-ZINC01628349

 MMsINC code: MMs02274185
Type: Ionized
Formula: C15H20N7S2+
SMILES:   S1SC(N)(N)N(c2ccccc2)C(=[NH2+])N(c2ccccc2)C1(N)N
InChI:   InChI=1/C15H19N7S2/c16-13-21(11-7-3-1-4-8-11)14(17,18)23-24-15(19,20)22(13)12-9-5-2-6-10-12/h1-10,16H,17-20H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-110.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.506 g/mol  logS: -4.56216  SlogP: -0.4329  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.211031  Sterimol/B1: 2.68999  Sterimol/B2: 3.90119  Sterimol/B3: 5.69813
  Sterimol/B4: 6.2753  Sterimol/L: 14.4425 
 
 Surface and Volume Properties
  Accessible surface: 534.699  Positive charged surface: 305.304  Negative charged surface: 229.396  Volume: 328.625
  Hydrophobic surface: 301.138  Hydrophilic surface: 233.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs02274183
NCID-ZINC01628349