MMsINC Database Search


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MMsINC code: MMs02131537

Type: Neutral
Formula: C₁₅H₁₃ClN₂OS

SMILES:

Clc1ccc(cc1)CN1C(SCC1=O)c1cccnc1

InChI:

InChI=1/C15H13ClN2OS/c16-13-5-3-11(4-6-13)9-18-14(19)10-20-15(18)12-2-1-7-17-8-12/h1-8,15H,9-10H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.688 kcal/mol

Physical Properties
Molecular Weight: 304.801 g/mol	logS: -3.69052	SlogP: 3.8711	Reactive groups: 0

Topological Properties
Globularity: 0.164997	Sterimol/B1: 2.92799	Sterimol/B2: 3.32012	Sterimol/B3: 3.93652
Sterimol/B4: 7.51513	Sterimol/L: 13.782

Surface and Volume Properties
Accessible surface: 498.834	Positive charged surface: 264.41	Negative charged surface: 234.423	Volume: 272.5
Hydrophobic surface: 408.378	Hydrophilic surface: 90.456

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.