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IFLAB-ZINC04851694

 MMsINC code: MMs02065383
Type: Ionized
Formula: C16H22N5O2S2+
SMILES:   s1ccnc1NC(=O)CSC1=NC(=O)N(C2=C1CCC2)CC[NH+](C)C
InChI:   InChI=1/C16H21N5O2S2/c1-20(2)7-8-21-12-5-3-4-11(12)14(19-16(21)23)25-10-13(22)18-15-17-6-9-24-15/h6,9H,3-5,7-8,10H2,1-2H3,(H,17,18,22)/p+1

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Potential Energy
Epot(MMFF94)=24.7795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.517 g/mol  logS: -3.37259  SlogP: 1.2314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448192  Sterimol/B1: 2.11172  Sterimol/B2: 3.29387  Sterimol/B3: 5.24561
  Sterimol/B4: 7.13347  Sterimol/L: 20.3514 
 
 Surface and Volume Properties
  Accessible surface: 646.438  Positive charged surface: 454.888  Negative charged surface: 191.55  Volume: 348.375
  Hydrophobic surface: 431.962  Hydrophilic surface: 214.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs02065382
IFLAB-ZINC04851694