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MMsINC code: MMs01211629

Type: Neutral
Formula: C₁₉H₂₉N₅O₂S

SMILES:

S(Cc1oc(cc1)C(=O)NCCN(C)C)c1nc(cc(n1)N(CC)CC)C

InChI:

InChI=1/C19H29N5O2S/c1-6-24(7-2)17-12-14(3)21-19(22-17)27-13-15-8-9-16(26-15)18(25)20-10-11-23(4)5/h8-9,12H,6-7,10-11,13H2,1-5H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4435 kcal/mol

Physical Properties
Molecular Weight: 391.54 g/mol	logS: -4.83377	SlogP: 3.07432	Reactive groups: 0

Topological Properties
Globularity: 0.0848669	Sterimol/B1: 2.47434	Sterimol/B2: 4.48858	Sterimol/B3: 6.42982
Sterimol/B4: 8.19139	Sterimol/L: 20.2711

Surface and Volume Properties
Accessible surface: 744.955	Positive charged surface: 550.298	Negative charged surface: 194.656	Volume: 391.5
Hydrophobic surface: 564.041	Hydrophilic surface: 180.914

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

MMs01211630
COMGENEX-ZINC06802199