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NCID-ZINC01659054

 MMsINC code: MMs02296776
Type: Neutral
Formula: C13H20N4O3S
SMILES:   S=C(NCCN1CCOCC1)CN1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C13H20N4O3S/c1-10-8-17(13(19)15-12(10)18)9-11(21)14-2-3-16-4-6-20-7-5-16/h8H,2-7,9H2,1H3,(H,14,21)(H,15,18,19)

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Potential Energy
Epot(MMFF94)=64.8085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.394 g/mol  logS: -1.92091  SlogP: -0.3088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674745  Sterimol/B1: 2.23577  Sterimol/B2: 2.43827  Sterimol/B3: 5.21339
  Sterimol/B4: 5.47321  Sterimol/L: 17.0468 
 
 Surface and Volume Properties
  Accessible surface: 552.78  Positive charged surface: 401.809  Negative charged surface: 150.971  Volume: 286.875
  Hydrophobic surface: 361.767  Hydrophilic surface: 191.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02296777
NCID-ZINC01659054