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IBS-ZINC02230022

 MMsINC code: MMs01810011
Type: Neutral
Formula: C10H13N3S
SMILES:   S=C(\N=C\1/N(C=CC=C/1)C)NCC=C
InChI:   InChI=1/C10H13N3S/c1-3-7-11-10(14)12-9-6-4-5-8-13(9)2/h3-6,8H,1,7H2,2H3,(H,11,14)/b12-9-

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Potential Energy
Epot(MMFF94)=77.0284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.301 g/mol  logS: -2.63884  SlogP: 1.4607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640701  Sterimol/B1: 2.80455  Sterimol/B2: 3.02607  Sterimol/B3: 4.35961
  Sterimol/B4: 5.01889  Sterimol/L: 13.3552 
 
 Surface and Volume Properties
  Accessible surface: 417.113  Positive charged surface: 229.688  Negative charged surface: 187.424  Volume: 204.375
  Hydrophobic surface: 269.123  Hydrophilic surface: 147.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.