MMsINC Database Search


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MMsINC code: MMs00405417

Type: Neutral
Formula: C₂₀H₂₅N₃O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(C(=O)NC2CCCCC2)c(cc1)C

InChI:

InChI=1/C20H25N3O3S/c1-15-9-10-18(27(25,26)22-14-16-6-5-11-21-13-16)12-19(15)20(24)23-17-7-3-2-4-8-17/h5-6,9-13,17,22H,2-4,7-8,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8809 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -3.82381	SlogP: 3.19742	Reactive groups: 0

Topological Properties
Globularity: 0.0979771	Sterimol/B1: 2.44626	Sterimol/B2: 2.67463	Sterimol/B3: 6.21315
Sterimol/B4: 9.39863	Sterimol/L: 16.6906

Surface and Volume Properties
Accessible surface: 664.403	Positive charged surface: 443.487	Negative charged surface: 220.916	Volume: 366
Hydrophobic surface: 541.668	Hydrophilic surface: 122.735

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.