MMsINC Database Search


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MMsINC code: MMs00635805

Type: Neutral
Formula: C₁₄H₁₃ClN₂S

SMILES:

Clc1ccccc1NC(=S)Nc1cc(ccc1)C

InChI:

InChI=1/C14H13ClN2S/c1-10-5-4-6-11(9-10)16-14(18)17-13-8-3-2-7-12(13)15/h2-9H,1H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.618 kcal/mol

Physical Properties
Molecular Weight: 276.791 g/mol	logS: -5.6769	SlogP: 4.45732	Reactive groups: 0

Topological Properties
Globularity: 0.0852275	Sterimol/B1: 2.15298	Sterimol/B2: 4.01627	Sterimol/B3: 4.53293
Sterimol/B4: 6.53246	Sterimol/L: 14.3475

Surface and Volume Properties
Accessible surface: 496.757	Positive charged surface: 247.049	Negative charged surface: 249.708	Volume: 256.5
Hydrophobic surface: 421.348	Hydrophilic surface: 75.409

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.