MMsINC Database Search


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MMsINC code: MMs00333658

Type: Neutral
Formula: C₁₈H₂₁N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccc(N(C)C)cc1)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C18H21N3O3S/c1-13(22)21-11-10-14-12-17(8-9-18(14)21)25(23,24)19-15-4-6-16(7-5-15)20(2)3/h4-9,12,19H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8009 kcal/mol

Physical Properties
Molecular Weight: 359.45 g/mol	logS: -3.26146	SlogP: 2.46237	Reactive groups: 0

Topological Properties
Globularity: 0.11139	Sterimol/B1: 2.52523	Sterimol/B2: 3.52015	Sterimol/B3: 4.24077
Sterimol/B4: 9.46789	Sterimol/L: 15.0719

Surface and Volume Properties
Accessible surface: 593.978	Positive charged surface: 400.658	Negative charged surface: 193.319	Volume: 334.5
Hydrophobic surface: 476.624	Hydrophilic surface: 117.354

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.