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PUBCHEM-ZINC05192432

 MMsINC code: MMs03222492
Type: Neutral
Formula: C12H22N4O2S
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)NCCN
InChI:   InChI=1/C12H22N4O2S/c13-5-6-14-10(17)4-2-1-3-9-11-8(7-19-9)15-12(18)16-11/h8-9,11H,1-7,13H2,(H,14,17)(H2,15,16,18)/t8-,9-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=28.3783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.4 g/mol  logS: -1.24505  SlogP: -0.2129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311906  Sterimol/B1: 2.39783  Sterimol/B2: 2.51131  Sterimol/B3: 4.15528
  Sterimol/B4: 6.1675  Sterimol/L: 18.1271 
 
 Surface and Volume Properties
  Accessible surface: 546.939  Positive charged surface: 421.733  Negative charged surface: 125.207  Volume: 270.875
  Hydrophobic surface: 294.161  Hydrophilic surface: 252.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03222493
PUBCHEM-ZINC05192432