MMsINC Database Search


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MMsINC code: MMs02960055

Type: Neutral
Formula: C₁₄H₁₈ClNO₃S

SMILES:

Clc1ccc(cc1)C(=O)CCNC(CCSC)C(O)=O

InChI:

InChI=1/C14H18ClNO3S/c1-20-9-7-12(14(18)19)16-8-6-13(17)10-2-4-11(15)5-3-10/h2-5,12,16H,6-9H2,1H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6087 kcal/mol

Physical Properties
Molecular Weight: 315.821 g/mol	logS: -3.26243	SlogP: 2.7087	Reactive groups: 0

Topological Properties
Globularity: 0.0581621	Sterimol/B1: 2.12349	Sterimol/B2: 3.06723	Sterimol/B3: 3.91711
Sterimol/B4: 9.10475	Sterimol/L: 17.0863

Surface and Volume Properties
Accessible surface: 580.234	Positive charged surface: 303.688	Negative charged surface: 276.547	Volume: 289.5
Hydrophobic surface: 414.165	Hydrophilic surface: 166.069

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.