MMsINC Database Search


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MMsINC code: MMs01950697

Type: Neutral
Formula: C₂₁H₂₅N₃O₂S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(ccc1)-c1nc2n(c1)C=CC=C2C

InChI:

InChI=1/C21H25N3O2S/c1-15-10-16(2)13-24(12-15)27(25,26)19-8-4-7-18(11-19)20-14-23-9-5-6-17(3)21(23)22-20/h4-9,11,14-16H,10,12-13H2,1-3H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0293 kcal/mol

Physical Properties
Molecular Weight: 383.516 g/mol	logS: -4.0991	SlogP: 4.1043	Reactive groups: 0

Topological Properties
Globularity: 0.0454104	Sterimol/B1: 2.57799	Sterimol/B2: 3.7164	Sterimol/B3: 4.03954
Sterimol/B4: 9.18536	Sterimol/L: 18.2991

Surface and Volume Properties
Accessible surface: 657.419	Positive charged surface: 398.246	Negative charged surface: 259.173	Volume: 370.125
Hydrophobic surface: 541.196	Hydrophilic surface: 116.223

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.