MMsINC Database Search


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MMsINC code: MMs00608853

Type: Neutral
Formula: C₁₅H₁₅ClN₂S

SMILES:

Clc1ccc(cc1)CNC(=S)Nc1ccc(cc1)C

InChI:

InChI=1/C15H15ClN2S/c1-11-2-8-14(9-3-11)18-15(19)17-10-12-4-6-13(16)7-5-12/h2-9H,10H2,1H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5508 kcal/mol

Physical Properties
Molecular Weight: 290.818 g/mol	logS: -5.62094	SlogP: 4.40142	Reactive groups: 0

Topological Properties
Globularity: 0.0353146	Sterimol/B1: 3.24562	Sterimol/B2: 3.31565	Sterimol/B3: 3.78315
Sterimol/B4: 4.19884	Sterimol/L: 18.3336

Surface and Volume Properties
Accessible surface: 536.097	Positive charged surface: 268.931	Negative charged surface: 267.166	Volume: 273.625
Hydrophobic surface: 445.667	Hydrophilic surface: 90.43

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.