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NCID-ZINC01608584

MMsINC code: MMs02260007

Type: Neutral
Formula: C12H22N4S
SMILES:   S(CCCCCNC(C)C)c1nc(ncc1)N
InChI:   InChI=1/C12H22N4S/c1-10(2)14-7-4-3-5-9-17-11-6-8-15-12(13)16-11/h6,8,10,14H,3-5,7,9H2,1-2H3,(H2,13,15,16)

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Potential Energy
Epot(MMFF94)=-24.8116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.402 g/mol  logS: -2.96969  SlogP: 2.3192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259482  Sterimol/B1: 2.1589  Sterimol/B2: 3.55338  Sterimol/B3: 4.40281
  Sterimol/B4: 5.07371  Sterimol/L: 18.4563 
 
 Surface and Volume Properties
  Accessible surface: 549.355  Positive charged surface: 412.658  Negative charged surface: 136.697  Volume: 265.5
  Hydrophobic surface: 350.024  Hydrophilic surface: 199.331
 
 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


MMs02260008
NCID-ZINC01608584