MMsINC Database Search


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MMsINC code: MMs01684085

Type: Neutral
Formula: C₂₁H₂₅N₃O₃S

SMILES:

s1cccc1CNC(=O)CN(C(=O)C1CC(=O)N(C1)Cc1ccccc1)CC

InChI:

InChI=1/C21H25N3O3S/c1-2-23(15-19(25)22-12-18-9-6-10-28-18)21(27)17-11-20(26)24(14-17)13-16-7-4-3-5-8-16/h3-10,17H,2,11-15H2,1H3,(H,22,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3497 kcal/mol

Physical Properties
Molecular Weight: 399.515 g/mol	logS: -3.35319	SlogP: 2.7943	Reactive groups: 0

Topological Properties
Globularity: 0.113377	Sterimol/B1: 2.30541	Sterimol/B2: 4.09459	Sterimol/B3: 4.2571
Sterimol/B4: 12.0995	Sterimol/L: 15.0098

Surface and Volume Properties
Accessible surface: 703.659	Positive charged surface: 417.349	Negative charged surface: 286.31	Volume: 385
Hydrophobic surface: 571.592	Hydrophilic surface: 132.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.