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PUBCHEM-ZINC05974872

 MMsINC code: MMs03470584
Type: Ionized
Formula: C16H16N7S2+
SMILES:   s1c(ccc1CNc1[nH]c2c(n1)cccc2)-c1nc(sc1)NC(=[NH2+])N
InChI:   InChI=1/C16H15N7S2/c17-14(18)23-16-22-12(8-24-16)13-6-5-9(25-13)7-19-15-20-10-3-1-2-4-11(10)21-15/h1-6,8H,7H2,(H2,19,20,21)(H4,17,18,22,23)/p+1

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Potential Energy
Epot(MMFF94)=-66.8699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.485 g/mol  logS: -5.93837  SlogP: 2.1121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252651  Sterimol/B1: 3.17665  Sterimol/B2: 3.64288  Sterimol/B3: 4.51604
  Sterimol/B4: 5.13198  Sterimol/L: 21.5161 
 
 Surface and Volume Properties
  Accessible surface: 628.581  Positive charged surface: 366.191  Negative charged surface: 262.39  Volume: 328.375
  Hydrophobic surface: 386.529  Hydrophilic surface: 242.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs03470583
PUBCHEM-ZINC05974872