MMsINC Database Search


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MMsINC code: MMs00962554

Type: Neutral
Formula: C₂₁H₂₇N₃O₃S

SMILES:

S(=O)(=O)(NCCCN(CC)c1ccccc1)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C21H27N3O3S/c1-3-23(19-8-5-4-6-9-19)14-7-13-22-28(26,27)20-10-11-21-18(16-20)12-15-24(21)17(2)25/h4-6,8-11,16,22H,3,7,12-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6368 kcal/mol

Physical Properties
Molecular Weight: 401.531 g/mol	logS: -3.76092	SlogP: 2.79047	Reactive groups: 0

Topological Properties
Globularity: 0.0712393	Sterimol/B1: 2.32565	Sterimol/B2: 3.62758	Sterimol/B3: 4.75388
Sterimol/B4: 9.06275	Sterimol/L: 20.1778

Surface and Volume Properties
Accessible surface: 694.809	Positive charged surface: 430.64	Negative charged surface: 264.169	Volume: 387.125
Hydrophobic surface: 541.592	Hydrophilic surface: 153.217

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