MMsINC Database Search


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MMsINC code: MMs02131361

Type: Neutral
Formula: C₁₃H₁₇ClN₂S

SMILES:

Clc1cccc(C)c1NC(=S)NC1CCCC1

InChI:

InChI=1/C13H17ClN2S/c1-9-5-4-8-11(14)12(9)16-13(17)15-10-6-2-3-7-10/h4-5,8,10H,2-3,6-7H2,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6945 kcal/mol

Physical Properties
Molecular Weight: 268.812 g/mol	logS: -4.49551	SlogP: 3.87742	Reactive groups: 0

Topological Properties
Globularity: 0.063881	Sterimol/B1: 2.27135	Sterimol/B2: 3.05447	Sterimol/B3: 4.08434
Sterimol/B4: 7.19681	Sterimol/L: 14.264

Surface and Volume Properties
Accessible surface: 482.32	Positive charged surface: 279.65	Negative charged surface: 202.67	Volume: 256.625
Hydrophobic surface: 419.433	Hydrophilic surface: 62.887

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.