MMsINC Database Search


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MMsINC code: MMs01639588

Type: Neutral
Formula: C₁₈H₁₇ClN₄O₂S

SMILES:

Clc1ccc(nc1)NC(=O)C(Sc1oc(nn1)-c1cc(cc(c1)C)C)C

InChI:

InChI=1/C18H17ClN4O2S/c1-10-6-11(2)8-13(7-10)17-22-23-18(25-17)26-12(3)16(24)21-15-5-4-14(19)9-20-15/h4-9,12H,1-3H3,(H,20,21,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5161 kcal/mol

Physical Properties
Molecular Weight: 388.879 g/mol	logS: -8.03394	SlogP: 4.52114	Reactive groups: 0

Topological Properties
Globularity: 0.0185038	Sterimol/B1: 2.19917	Sterimol/B2: 2.84737	Sterimol/B3: 4.17054
Sterimol/B4: 7.28967	Sterimol/L: 21.6323

Surface and Volume Properties
Accessible surface: 661.714	Positive charged surface: 348.211	Negative charged surface: 313.504	Volume: 345.5
Hydrophobic surface: 497.369	Hydrophilic surface: 164.345

Pharmacophoric Properties
Hydrogen bond donors: 1	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.