MMsINC Database Search


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MMsINC code: MMs00383962

Type: Neutral
Formula: C₂₂H₂₁N₅O₂S

SMILES:

S(CC(=O)NCc1occc1)c1nnc(n1-c1cc(cc(c1)C)C)-c1cccnc1

InChI:

InChI=1/C22H21N5O2S/c1-15-9-16(2)11-18(10-15)27-21(17-5-3-7-23-12-17)25-26-22(27)30-14-20(28)24-13-19-6-4-8-29-19/h3-12H,13-14H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.976 kcal/mol

Physical Properties
Molecular Weight: 419.509 g/mol	logS: -7.39179	SlogP: 4.21404	Reactive groups: 0

Topological Properties
Globularity: 0.0587655	Sterimol/B1: 2.26856	Sterimol/B2: 4.12191	Sterimol/B3: 6.60007
Sterimol/B4: 8.60339	Sterimol/L: 20.0327

Surface and Volume Properties
Accessible surface: 726.898	Positive charged surface: 430.133	Negative charged surface: 296.765	Volume: 392.125
Hydrophobic surface: 577.185	Hydrophilic surface: 149.713

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.