MMsINC Database Search


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MMsINC code: MMs01239758

Type: Neutral
Formula: C₁₄H₁₃ClN₂S

SMILES:

Clc1ccc(cc1)CNC(=S)Nc1ccccc1

InChI:

InChI=1/C14H13ClN2S/c15-12-8-6-11(7-9-12)10-16-14(18)17-13-4-2-1-3-5-13/h1-9H,10H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.984 kcal/mol

Physical Properties
Molecular Weight: 276.791 g/mol	logS: -5.14702	SlogP: 4.093	Reactive groups: 0

Topological Properties
Globularity: 0.04333	Sterimol/B1: 3.14109	Sterimol/B2: 3.53354	Sterimol/B3: 3.93362
Sterimol/B4: 4.00131	Sterimol/L: 17.4081

Surface and Volume Properties
Accessible surface: 508.831	Positive charged surface: 247.005	Negative charged surface: 261.826	Volume: 258.875
Hydrophobic surface: 415.364	Hydrophilic surface: 93.467

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.