MMsINC Database Search


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MMsINC code: MMs01391054

Type: Neutral
Formula: C₁₅H₁₇ClN₂OS

SMILES:

Clc1ccc(NC(=O)C(N(Cc2sccc2)C)C)cc1

InChI:

InChI=1/C15H17ClN2OS/c1-11(18(2)10-14-4-3-9-20-14)15(19)17-13-7-5-12(16)6-8-13/h3-9,11H,10H2,1-2H3,(H,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2117 kcal/mol

Physical Properties
Molecular Weight: 308.833 g/mol	logS: -4.12093	SlogP: 4.1269	Reactive groups: 0

Topological Properties
Globularity: 0.0595192	Sterimol/B1: 2.03792	Sterimol/B2: 3.43576	Sterimol/B3: 3.52261
Sterimol/B4: 7.03523	Sterimol/L: 17.2295

Surface and Volume Properties
Accessible surface: 542.715	Positive charged surface: 276.557	Negative charged surface: 266.158	Volume: 286.375
Hydrophobic surface: 487.626	Hydrophilic surface: 55.089

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01391055
ENAMINE-ZINC03353383