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NCID-ZINC01584419

 MMsINC code: MMs02241090
Type: Neutral
Formula: C15H20N4O2S3
SMILES:   s1cc(nc1-c1nc(sc1)CCNC(=O)C)C(=O)NCCCSC
InChI:   InChI=1/C15H20N4O2S3/c1-10(20)16-6-4-13-18-12(9-23-13)15-19-11(8-24-15)14(21)17-5-3-7-22-2/h8-9H,3-7H2,1-2H3,(H,16,20)(H,17,21)

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Potential Energy
Epot(MMFF94)=39.5362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.549 g/mol  logS: -3.31808  SlogP: 2.42807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197318  Sterimol/B1: 3.01217  Sterimol/B2: 3.98752  Sterimol/B3: 4.26715
  Sterimol/B4: 6.40213  Sterimol/L: 22.8758 
 
 Surface and Volume Properties
  Accessible surface: 691.5  Positive charged surface: 400.122  Negative charged surface: 291.379  Volume: 346.125
  Hydrophobic surface: 521.115  Hydrophilic surface: 170.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.