MMsINC Database Search


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MMsINC code: MMs01295761

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S

SMILES:

s1c2c(CCC2)c(C(OCC)=O)c1NC(=O)\C=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H24N2O3S/c1-4-26-21(25)19-16-6-5-7-17(16)27-20(19)22-18(24)13-10-14-8-11-15(12-9-14)23(2)3/h8-13H,4-7H2,1-3H3,(H,22,24)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.428 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -5.03564	SlogP: 4.13134	Reactive groups: 0

Topological Properties
Globularity: 0.0168012	Sterimol/B1: 2.11759	Sterimol/B2: 2.53221	Sterimol/B3: 4.73955
Sterimol/B4: 9.52566	Sterimol/L: 20.4548

Surface and Volume Properties
Accessible surface: 706.435	Positive charged surface: 485.674	Negative charged surface: 220.76	Volume: 372.875
Hydrophobic surface: 611.713	Hydrophilic surface: 94.722

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