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ENAMINE-ZINC03554258

 MMsINC code: MMs01505503
Type: Neutral
Formula: C16H14ClN6O3S2+
SMILES:   Clc1sc(cc1)-c1nc(sc1)NC(=O)Cn1c2c([nH+]c1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C16H13ClN6O3S2/c1-21-13-12(14(25)22(2)16(21)26)23(7-18-13)5-11(24)20-15-19-8(6-27-15)9-3-4-10(17)28-9/h3-4,6-7H,5H2,1-2H3,(H,19,20,24)/p+1

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Potential Energy
Epot(MMFF94)=6.46856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.912 g/mol  logS: -5.19502  SlogP: 2.6875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685558  Sterimol/B1: 2.4414  Sterimol/B2: 3.83568  Sterimol/B3: 5.19784
  Sterimol/B4: 6.9424  Sterimol/L: 18.1976 
 
 Surface and Volume Properties
  Accessible surface: 639.58  Positive charged surface: 375.388  Negative charged surface: 264.192  Volume: 353.875
  Hydrophobic surface: 454.822  Hydrophilic surface: 184.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs01505504
ENAMINE-ZINC03554258