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IFLAB-ZINC04087191

 MMsINC code: MMs02015013
Type: Neutral
Formula: C15H17N3O2S2
SMILES:   s1c2c(CCN(C2)CC)c(C(=O)N)c1NC(=O)c1sccc1
InChI:   InChI=1/C15H17N3O2S2/c1-2-18-6-5-9-11(8-18)22-15(12(9)13(16)19)17-14(20)10-4-3-7-21-10/h3-4,7H,2,5-6,8H2,1H3,(H2,16,19)(H,17,20)

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Potential Energy
Epot(MMFF94)=59.0029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.452 g/mol  logS: -3.91412  SlogP: 2.80517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268544  Sterimol/B1: 2.25886  Sterimol/B2: 2.79384  Sterimol/B3: 3.60638
  Sterimol/B4: 7.68961  Sterimol/L: 17.2731 
 
 Surface and Volume Properties
  Accessible surface: 560.63  Positive charged surface: 328.747  Negative charged surface: 231.883  Volume: 297.125
  Hydrophobic surface: 402.466  Hydrophilic surface: 158.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02015014
IFLAB-ZINC04087191