MMsINC Database Search


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MMsINC code: MMs01850250

Type: Neutral
Formula: C₂₁H₁₈ClN₅O₃S

SMILES:

Clc1cc(NC(=O)CSc2nnc(n2Cc2occc2)-c2ccncc2)ccc1OC

InChI:

InChI=1/C21H18ClN5O3S/c1-29-18-5-4-15(11-17(18)22)24-19(28)13-31-21-26-25-20(14-6-8-23-9-7-14)27(21)12-16-3-2-10-30-16/h2-11H,12-13H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.321 kcal/mol

Physical Properties
Molecular Weight: 455.926 g/mol	logS: -7.22862	SlogP: 4.6406	Reactive groups: 0

Topological Properties
Globularity: 0.0373854	Sterimol/B1: 2.39701	Sterimol/B2: 4.64515	Sterimol/B3: 5.56438
Sterimol/B4: 5.99721	Sterimol/L: 21.2956

Surface and Volume Properties
Accessible surface: 711.287	Positive charged surface: 412.189	Negative charged surface: 299.098	Volume: 397.25
Hydrophobic surface: 568.539	Hydrophilic surface: 142.748

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.