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MMsINC code: MMs02626261

Type: Neutral
Formula: C₁₄H₁₃ClN₄OS

SMILES:

Clc1nc(SC(C)c2ncc3occ(c3c2)C)nc(N)c1

InChI:

InChI=1/C14H13ClN4OS/c1-7-6-20-11-5-17-10(3-9(7)11)8(2)21-14-18-12(15)4-13(16)19-14/h3-6,8H,1-2H3,(H2,16,18,19)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3174 kcal/mol

Physical Properties
Molecular Weight: 320.804 g/mol	logS: -5.58426	SlogP: 4.11062	Reactive groups: 0

Topological Properties
Globularity: 0.0209931	Sterimol/B1: 1.97719	Sterimol/B2: 2.88441	Sterimol/B3: 3.36609
Sterimol/B4: 7.33785	Sterimol/L: 15.8401

Surface and Volume Properties
Accessible surface: 537.695	Positive charged surface: 291.869	Negative charged surface: 240.02	Volume: 279.625
Hydrophobic surface: 368.376	Hydrophilic surface: 169.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.