MMsINC Database Search


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MMsINC code: MMs00040036

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂S

SMILES:

Clc1cc2NC(=O)C3N(CC(SCC)C3)C(=O)c2cc1

InChI:

InChI=1/C14H15ClN2O2S/c1-2-20-9-6-12-13(18)16-11-5-8(15)3-4-10(11)14(19)17(12)7-9/h3-5,9,12H,2,6-7H2,1H3,(H,16,18)/t9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1769 kcal/mol

Physical Properties
Molecular Weight: 310.805 g/mol	logS: -4.17994	SlogP: 2.6283	Reactive groups: 0

Topological Properties
Globularity: 0.0443751	Sterimol/B1: 2.67988	Sterimol/B2: 3.42106	Sterimol/B3: 3.90771
Sterimol/B4: 5.17718	Sterimol/L: 17.015

Surface and Volume Properties
Accessible surface: 519.131	Positive charged surface: 288.219	Negative charged surface: 230.912	Volume: 271.625
Hydrophobic surface: 372.239	Hydrophilic surface: 146.892

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

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.